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mirror of https://github.com/pfloos/quack synced 2024-11-05 13:43:51 +01:00
QuAcK/PyOptions.json

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{
"Scan": {
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"Start":1.8,
"Stop":1.9,
"Step":0.1
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},
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"Basis":"VDZ",
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"Outputs": {
"DataOutput": {
"Enabled":true,
"Format":"Duck{0}.dat"
},
"DuckOutput": {
"Enabled":true,
"Multiple":false,
"Format":"DuckOut.out"
},
"FigureOutput":{
"Enabled":false,
"Path":"Figure.png"
}
},
"Methods": {
"RHF":{
"Enabled": true,
"Labels": {
"One-electron energy":false,
"Kinetic energy":false,
"Potential energy":false,
"Two-electron energy":false,
"Coulomb energy":false,
"Exchange energy":false,
"Electronic energy":false,
"Nuclear repulsion":false,
"Hartree-Fock energy":true,
"HF HOMO energy":false,
"HF LUMO energy":false,
"HF HOMO-LUMO gap":false
}
},
"One-shot G0W0": {
"Enabled": true,
"Labels": {
"G0W0 HOMO energy":true,
"G0W0 LUMO energy":true,
"G0W0 HOMO-LUMO gap":false,
"G0W0 total energy":false,
"RPA correlation energy" :false,
"Z": {
"Enabled":true,
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
"Graph":1
},
"Sigma_c (eV)" : {
"Enabled":true,
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
"Graph":2
},
"e_QP (eV)" : {
"Enabled":true,
"Index":["HOMO","LUMO+1","LUMO+2"],
"Graph":3
},
"e_HF (eV)" : {
"Enabled":true,
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
"Graph":4
}
}
},
"Self-consistent evG{0}W{0}": {
"Enabled":false,
"Labels": {
"evGW HOMO energy":false,
"evGW LUMO energy":false,
"evGW HOMO-LUMO gap":false,
"evGW total energy":false,
"RPA correlation energy" :false,
"Z": {
"Enabled":true,
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
"Graph":1
},
"Sigma_c (eV)" : {
"Enabled":true,
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
"Graph":2
},
"e_QP (eV)" : {
"Enabled":true,
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
"Graph":3
},
"e_HF (eV)" : {
"Enabled":true,
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
"Graph":4
}
}
},
"Self-consistent qsG{0}W{0}": {
"Enabled": false,
"Labels": {
"qsGW HOMO energy":false,
"qsGW LUMO energy":false,
"qsGW HOMO-LUMO gap":false,
"qsGW total energy":false,
"qsGW exchange energy":false,
"qsGW correlation energy":false,
"RPA correlation energy":{
"Enabled":false,
"Graph":2
},
"Z": {
"Enabled":true,
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
"Graph":4
},
"e_QP-e_HF (eV)" : {
"Enabled":true,
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
"Graph":5
},
"e_QP (eV)" : {
"Enabled":true,
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
"Graph":6
}
}
},
"MP2": {
"Enabled": false,
"Labels": {
"MP2 correlation energy": {
"Enabled":true,
"Graph":4
},
"Direct part":false,
"Exchange part":false,
"MP2 total energy":true,
"MP2 energy":false
}
}
}
}